(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate

C25H22N4O5 — CID 29347337

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
SMILESNC(=O)N[C@H](CC(=O)OCc1nnc(-c2ccccc2)o1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H22N4O5/c26-25(31)27-21(18-10-7-13-20(14-18)33-19-11-5-2-6-12-19)15-23(30)32-16-22-28-29-24(34-22)17-8-3-1-4-9-17/h1-14,21H,15-16H2,(H3,26,27,31)/t21-/m1/s1
InChIKeyLAXSWPBKJDEHGQ-OAQYLSRUSA-N
MW458.47 g/mol
LogP4.37
Rot. Bonds9

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate (PubChem CID 29347337) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
PubChem CID29347337
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
SMILESNC(=O)N[C@H](CC(=O)OCc1nnc(-c2ccccc2)o1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H22N4O5/c26-25(31)27-21(18-10-7-13-20(14-18)33-19-11-5-2-6-12-19)15-23(30)32-16-22-28-29-24(34-22)17-8-3-1-4-9-17/h1-14,21H,15-16H2,(H3,26,27,31)/t21-/m1/s1
InChIKeyLAXSWPBKJDEHGQ-OAQYLSRUSA-N
XLogP4.37
TPSA129.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2-amino-2-oxoethyl) (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
CID 8008898
phenacyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
CID 8610074
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-diphenylpropanoate
CID 16528018
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-3-benzamidobutanoate
CID 27707248
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
CID 2401781
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(3-methylphenoxy)acetate
CID 7853413
[(1R)-3-oxo-1-(3-phenoxyphenyl)-3-[2-(pyridine-2-carbonyl)hydrazinyl]propyl]urea
CID 9333202
N-(3-aminobutyl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
CID 119496074
(3S)-3-(carbamoylamino)-N-cyclopentyl-3-(3-phenoxyphenyl)propanamide
CID 9215141
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate
CID 78760954
(3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)-N-piperidin-1-ylpropanamide
CID 9271549
3-(carbamoylamino)-N-[3-(methylamino)propyl]-3-(3-phenoxyphenyl)propanamide
CID 119430711

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate (CID 29347337) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate is NC(=O)N[C@H](CC(=O)OCc1nnc(-c2ccccc2)o1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate?
The InChIKey is LAXSWPBKJDEHGQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H22N4O5/c26-25(31)27-21(18-10-7-13-20(14-18)33-19-11-5-2-6-12-19)15-23(30)32-16-22-28-29-24(34-22)17-8-3-1-4-9-17/h1-14,21H,15-16H2,(H3,26,27,31)/t21-/m1/s1.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate has a molecular weight of 458.47 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate is sourced from PubChem (CID 29347337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).